[DFTB-Plus-User] NPT simulation-md trj

[Bálint Aradi]

Dear Simin,

> II have 2 questions and any help is appreciated. 1) I want to know
> how to set input in order to write the trajectory of NPT md
> calculation down , I mean to have also box information inside the
> trajectory, for example pdb format.

Currently, we output the lattice vectors in the md.out file.

> 2) In non-scc-md run, some md steps is  written several times in xyz 
> output ( md iter  number is same for some written configurations in
> xyz output file) . why? Are these belong to non converged
> calculations or something like this?

That's interesting, that should not be the case. I just tried a non-scc
MD run, but can't reproduce your error. Is it possible, that you send me
off-list a reproducable example, where it occurs?

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 833 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20190903/2beb74be/attachment.sig>